MMsINC Database Search


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MMsINC code: MMs00620333

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1(c(ccc1C)-c1ccccc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C18H14N2/c1-14-7-12-18(16-5-3-2-4-6-16)20(14)17-10-8-15(13-19)9-11-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3077 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.60547	SlogP: 4.3244	Reactive groups: 0

Topological Properties
Globularity: 0.109565	Sterimol/B1: 3.02497	Sterimol/B2: 3.45459	Sterimol/B3: 3.48047
Sterimol/B4: 9.22794	Sterimol/L: 12.6691

Surface and Volume Properties
Accessible surface: 494.38	Positive charged surface: 262.575	Negative charged surface: 231.806	Volume: 269.875
Hydrophobic surface: 407.359	Hydrophilic surface: 87.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.